Libertellenone G

Details

• Internal ID: 1b4e02b5-bf03-45ca-b1d7-d4568a60cb9f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
• SMILES (Canonical): CC1(CCC2=C(C1)C(=O)C(=C3C2(C=CCC3(C)CO)C)O)C=C
• SMILES (Isomeric): C[C@@]1(CCC2=C(C1)C(=O)C(=C3[C@@]2(C=CC[C@@]3(C)CO)C)O)C=C
• InChI: InChI=1S/C20H26O3/c1-5-18(2)10-7-14-13(11-18)15(22)16(23)17-19(3,12-21)8-6-9-20(14,17)4/h5-6,9,21,23H,1,7-8,10-12H2,2-4H3/t18-,19-,20+/m0/s1
• InChI Key: GSIFPNBGQDHODX-SLFFLAALSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.6290	62.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8027	80.27%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5950	59.50%
BSEP inhibitior	+	0.8652	86.52%
P-glycoprotein inhibitior	-	0.8840	88.40%
P-glycoprotein substrate	-	0.8017	80.17%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8821	88.21%
CYP3A4 inhibition	-	0.6561	65.61%
CYP2C9 inhibition	-	0.6701	67.01%
CYP2C19 inhibition	-	0.7587	75.87%
CYP2D6 inhibition	-	0.8884	88.84%
CYP1A2 inhibition	-	0.7618	76.18%
CYP2C8 inhibition	-	0.8207	82.07%
CYP inhibitory promiscuity	-	0.7455	74.55%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6642	66.42%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8329	83.29%
Skin irritation	-	0.6008	60.08%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5307	53.07%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5515	55.15%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7625	76.25%
Acute Oral Toxicity (c)	III	0.6679	66.79%
Estrogen receptor binding	+	0.6690	66.90%
Androgen receptor binding	+	0.5389	53.89%
Thyroid receptor binding	+	0.6228	62.28%
Glucocorticoid receptor binding	+	0.7144	71.44%
Aromatase binding	+	0.6590	65.90%
PPAR gamma	+	0.6345	63.45%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.88%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.84%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.47%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.30%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.51%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102339708
• LOTUS: LTS0040846
• wikiData: Q77498841